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1409603
Other
Inhibition of SARS-CoV-2 pseudoparticle entry in human lung Airway Chip at reported drug Cmax, assessed by qRT-PCR after 48 hrs
Inhibition of SARS-CoV-2 pseudoparticle entry in human lung Airway Chip at reported drug Cmax, assessed by qRT-PCR after 48 hrs
Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303817
20200619
20200619
2157|2165|2520|2719|2800|131411|3005573
103169732|103188875|103190631|103628891|104234145|104240781|242568127
null
null
null
Curation Efforts|Research and Development
null
0
null
null
9606|2697049
null
2697049
7
null
115
Lung epithelium
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409607
Confirmatory
IC50 for antiviral activity against SARS-CoV-2 in the Vero E6 cell line at 48 h by immunofluorescence-based assay (detecting the viral NP protein in the nucleus of the Vero E6 cells).
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303083
20200619
20220830
2536|2805|3121|3559|3652|3715|3957|4091|4413|4829|16362|26987|30323|37542|41684|44093|53232|53389|446727|447043|676352|5280343|5284616|5360696|5362119|5478883|6911989|6918328|9817231|9829523|10113978|10474335|11955716|16195554|16726095|24748573|25126798|44247568|45375953|46907787|49830258|57389999|71549093|73051434|86271238|118598754|121427831|122201421|126961335|129138801|132010322|135398745|135539077|135564749|146047983|146047984|146047985
103163840|103164548|103167027|103167216|103170416|103172458|103173857|103175236|103177883|103181943|103195217|103202903|103234890|103237360|103266319|103378026|103477782|103479736|103503415|103508547|103511073|103555944|103556527|103562286|103566848|103581295|103605085|103619997|103623548|103724215|103734272|104241012|104246358|123097007|131281803|134449640|134461021|136942413|163334751|174496643|242402456|312467947|336874558|336889861|336891650|381851019|381854209|381877252|404668490|404679228|404718853|405270161|405270162|405270164|405270165|405270170|405270590
null
null
null
Curation Efforts|Research and Development
32353859
0
null
null
60711|2697049
546
2697049
57
16
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409608
Other
AUC (viral infection %) for SARS-CoV-2 in the Vero E6 cell line at 48 h by immunofluorescence-based assay (detecting the viral NP protein in the nucleus of the Vero E6 cells).
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303085
20200619
20230629
2536|2805|3121|3559|3652|3715|3957|4091|4413|4829|16362|26987|30323|37542|41684|44093|53232|53389|446727|447043|676352|5280343|5284616|5360696|5362119|5478883|6911989|6918328|9817231|9829523|10113978|10474335|11955716|16195554|16726095|24748573|25126798|44247568|45375953|46907787|49830258|57389999|71549093|73051434|86271238|118598754|121427831|122201421|126961335|129138801|132010322|135398745|135539077|135564749|146047983|146047984|146047985
103163840|103164548|103167027|103167216|103170416|103172458|103173857|103175236|103177883|103181943|103195217|103202903|103234890|103237360|103266319|103378026|103477782|103479736|103503415|103508547|103511073|103555944|103556527|103562286|103566848|103581295|103605085|103619997|103623548|103724215|103734272|104241012|104246358|123097007|131281803|134449640|134461021|136942413|163334751|174496643|242402456|312467947|336874558|336889861|336891650|381851019|381854209|381877252|404668490|404679228|404718853|405270161|405270162|405270164|405270165|405270170|405270590
null
null
null
Curation Efforts|Research and Development
32353859
0
null
null
60711|2697049
546
2697049
57
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409613
Other
Selectivity ratio: ratio of AUC (viral infection %) of SARS-CoV-2 in the Vero E6 cell line compared to AUC (cytotoxicity %) of compound against Vero E6 cells by MTT assay.
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303091
20200619
20210802
2536|2805|3121|3559|3652|3715|3957|4091|4413|4829|16362|26987|30323|37542|41684|44093|53232|53389|446727|447043|676352|5280343|5284616|5360696|5362119|5478883|6911989|6918328|9817231|9829523|10113978|10474335|11955716|16195554|16726095|24748573|25126798|44247568|45375953|46907787|49830258|57389999|71549093|73051434|86271238|118598754|121427831|122201421|126961335|129138801|132010322|135398745|135539077|135564749|146047983|146047984|146047985
103163840|103164548|103167027|103167216|103170416|103172458|103173857|103175236|103177883|103181943|103195217|103202903|103234890|103237360|103266319|103378026|103477782|103479736|103503415|103508547|103511073|103555944|103556527|103562286|103566848|103581295|103605085|103619997|103623548|103724215|103734272|104241012|104246358|123097007|131281803|134449640|134461021|136942413|163334751|174496643|242402456|312467947|336874558|336889861|336891650|381851019|381854209|381877252|404668490|404679228|404718853|405270161|405270162|405270164|405270165|405270170|405270590
null
Toxicity
null
Curation Efforts|Research and Development
32353859
0
null
null
null
null
null
57
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409614
Other
Overall antiviral activity against SARS-CoV-2 (isolate France/IDF0372/2020) in the Vero E6 cell line at 48 h based on three assays 1) detection of viral RNA by qRT-PCR (targeting the N-gene), 2) plaque assay using lysate 3 days after addition of compound
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303092
20200619
20210802
2536|2562|2805|3121|3559|3689|3715|3957|4091|4201|4413|5959|5994|26987|29435|30323|37542|44093|92305|126388|153241|446541|446727|449241|2287238|5284616|5360696|5362119|6436223|6911989|6918328|9589606|9817231|9829523|9829526|10113978|10474335|16726095|24826799|25126798|44247568|45375953|46907787|49830258|57389999|71549093|86271238|118598754|121427831|122201421|126961335|129138801|132010322|135564749|136662663|145944879|146047983|146047984|146047985
103163840|103164548|103167216|103170416|103175608|103177883|103186198|103189004|103202903|103210632|103212386|103216741|103226686|103234890|103237360|103252427|103261008|103266319|103272786|103278185|103321316|103378026|103477782|103508547|103511073|103555944|103562286|103581295|103605085|103605727|103619997|103623548|103724215|103734272|103768137|124960908|131281803|134449640|136942413|163334751|174496643|242343441|312467794|312467947|336874558|336889861|381851019|381854209|381877252|404668490|404679228|404718853|405270161|405270162|405270163|405270164|405270165|405270170|405270590
null
Toxicity
null
Curation Efforts|Research and Development
32353859
0
null
null
60711|2697049
546
2697049
59
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409623
Confirmatory
IC90 for antiviral activity against SARS-CoV-2 in the Vero E6 cell line by measuring infectious viral titer of supernatent from compound-treated Vero E6 cells by Median Tissue Culture Infectious Dose (TCID)50 by the method of Reed and Muench
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303778
20200619
20220830
null
null
null
null
null
Curation Efforts|Research and Development
32353859
0
null
null
60711|2697049
546
2697049
3
3
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409578
Confirmatory
Determination of antiviral efficacy in high-content imaging assay in Vero E6 cells infected with SARS-CoV-2 (USA-WA1/2020 isolate) at MOI 0.75 after 24 hrs
Determination of antiviral efficacy in high-content imaging assay in Vero E6 cells infected with SARS-CoV-2 (USA-WA1/2020 isolate) at MOI 0.75 after 24 hrs
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303815
20200619
20220830
null
null
null
null
null
Curation Efforts|Research and Development
null
0
null
null
60711|2697049
546
2697049
18
18
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409579
Confirmatory
Antiviral activity against SARS-CoV-2 (viral titer) measured by plaque assay in Vero cells at MOI 0.0125 after 24 hr
Antiviral activity against SARS-CoV-2 (viral titer) measured by plaque assay in Vero cells at MOI 0.0125 after 24 hr
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303812
20200619
20220830
237|2165|2536|2719|2800|3191|3598|3955|4046|4066|4477|4746|4756|5452|5475|6536|10206|16779|33630|73078|92727|95168|154257|166548|169870|208898|275182|441207|656630|1069873|2724385|3005573|3033767|3085092|5284373|5284613|6364534|6857793|6918155|16220172|46220502|49803313|49843517|57379345|71496458|121304016|135449332
103165858|103169151|103169457|103169732|103171247|103190631|103198077|103210741|103220983|103224092|103225238|103228169|103230651|103266539|103267575|103274161|103378408|103439840|103450658|103458476|103516894|103536664|103556970|103558584|103579643|103593440|103600902|103618544|103628891|103707689|103724215|103770831|123100235|136926964|160668474|160677304|160682217|160687794|160703482|174520514|174522973|242217462|242568127|242651810|242651822|312367127|381838043|405273715
null
null
null
Curation Efforts|Research and Development
null
0
null
null
60711|2697049
50
2697049
48
42
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409582
Confirmatory
IC50 determination at MOI 0.004 using CellTiter- Glo (CTG) assay, performed 3 days post-infection in SARS-CoV-2 infected Vero E6 cells
IC50 determination at MOI 0.004 using CellTiter- Glo (CTG) assay, performed 3 days post-infection in SARS-CoV-2 infected Vero E6 cells
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303823
20200619
20230629
3396|6014|6240|6536|12947|60749|64646|67356|68539|83818|123596|253602|441362|441383|2733525|3005572|3246155|5282398|21127119
103207344|103224650|103385271|103405309|103415244|103458476|103615376|103619406|103660112|103669325|103676439|103770366|103770658|103770693|103770733|123093976|194161805|242169005|374355352
null
null
null
Curation Efforts|Research and Development
null
0
null
null
60711|2697049
546
2697049
19
12
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409585
Confirmatory
IC50 determination at MOI 0.01 using CellTiter- Glo (CTG) assay, performed 3 days post-infection in SARS-CoV-2 infected Vero E6 cells
IC50 determination at MOI 0.01 using CellTiter- Glo (CTG) assay, performed 3 days post-infection in SARS-CoV-2 infected Vero E6 cells
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303826
20200619
20230629
3396|6014|6240|6536|12947|60749|64646|67356|68539|83818|123596|253602|441362|441383|2733525|3005572|3246155|5282398|21127119
103207344|103224650|103385271|103405309|103415244|103458476|103615376|103619406|103660112|103669325|103676439|103770366|103770658|103770693|103770733|123093976|194161805|242169005|374355352
null
null
null
Curation Efforts|Research and Development
null
0
null
null
60711|2697049
546
2697049
19
10
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409588
Other
Reduction of viral mRNA (RdRp and N) in SARS-CoV-2 infected Vero E6 cells (at MOI 0.1) after 24 hrs
Reduction of viral mRNA (RdRp and N) in SARS-CoV-2 infected Vero E6 cells (at MOI 0.1) after 24 hrs
Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303829
20200619
20230629
12947|83818
103415244|103660112
null
null
null
Curation Efforts|Research and Development
null
0
null
null
60711|2697049
546
2697049
2
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409589
Other
Reduction of viral replication in SARS-CoV-2 infected Vero E6 cells (at MOI 0.1) after 24 hrs by TCID50 assay
Reduction of viral replication in SARS-CoV-2 infected Vero E6 cells (at MOI 0.1) after 24 hrs by TCID50 assay
Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303830
20200619
20230629
6240|12947|64646|83818|123596|441362
103415244|103619406|103660112|103669325|103676439|242169005
null
null
null
Curation Efforts|Research and Development
null
0
null
null
60711|2697049
546
2697049
6
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409590
Other
Reduction of SARS-CoV-2 infection by time of addition assay, with 50uM hydroxychloroquine administered at -2hrs, 0 hrs and 2hrs post-infection
Reduction of SARS-CoV-2 infection by time of addition assay, with 50uM hydroxychloroquine administered at -2hrs, 0 hrs and 2hrs post-infection
Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303831
20200619
20230629
12947
103660112
null
null
null
Curation Efforts|Research and Development
null
0
null
null
60711|2697049
546
2697049
1
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409594
Other
Inhibition of cell viability relative to arbidol control (inhibition index > 1 indicates higher activity) measured by fluorescence (OD590nm) in Vero E6 cells infected with SARS-CoV-2 (strain BavPat1) at MOI 0.002 after 72hrs
Inhibition of cell viability relative to arbidol control (inhibition index > 1 indicates higher activity) measured by fluorescence (OD590nm) in Vero E6 cells infected with SARS-CoV-2 (strain BavPat1) at MOI 0.002 after 72hrs
Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303819
20200619
20220830
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
null
null
null
Curation Efforts|Research and Development
null
0
null
null
60711|2697049
546
2697049
1518
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409595
Confirmatory
Antiviral efficacy against SARS-CoV-2 (strain BavPat1) in Vero E6 cells assessed by inhibition of viral RNA replication measured by RT-PCR after 2 days
Antiviral efficacy against SARS-CoV-2 (strain BavPat1) in Vero E6 cells assessed by inhibition of viral RNA replication measured by RT-PCR after 2 days
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303820
20200619
20220830
4594|12947|17134|56959|71172|71587|123601|130881|131411|197712|213039|447043|5280723|5309446|16219921|54726191|121304016
103171219|103175236|103261123|103482101|103557049|103567590|103660112|103770675|103770728|103771044|104234207|104240781|123093754|160693271|242240797|242323040|381838043
null
null
null
Curation Efforts|Research and Development
null
0
null
null
60711|2697049
546
2697049
17
6
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409598
Other
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging
Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303805
20200619
20230314
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103204896|103205414|103205745|103205892|103205907|103205947|103205963|103206133|103206154|103206296|103206305|103206438|103206445|103206481|103206550|103206592|103206639|103206701|103206765|103206766|103206851|103206857|103206861|103206920|103207024|103207174|103207220|103207269|103207344|103207410|103207558|103207571|103207636|103208441|103208535|103209066|103209134|103209151|103209253|103209388|103209519|103209800|103209904|103210093|103210094|103210543|103210632|103210646|103210760|103211174|103211461|103211583|103211846|103211918|103212104|103212118|103212274|103212393|103212966|103212991|103213021|103213079|103213126|103213379|103213502|103213744|103213848|103214323|103214657|103214865|103215238|103215239|103215332|103215362|103215363|103215364|103215552|103215553|103215640|103215824|103215845|103215883|103215944|103216235|103216314|103216390|103216609|103216614|103216727|103216922|103216965|103216985|103216986|103217027|103217286|103217468|103217472|103217574|103218619|103219083|103219094|103219212|103219254|103219336|103219431|103219453|103219982|103220054|103220117|103220466|103220499|103220535|103220560|103220716|103220856|103220900|103221292|103221370|103221386|103221477|103221520|103221584|103221863|103222001|103222213|103222371|103222450|103222496|103222497|103222642|103222736|103222814|103223135|103223257|103223264|103223316|103223335|103223807|103223905|103223943|103223949|103223988|103224166|103224231|103224246|103224342|103224360|103224420|103224448|103224626|103224650|103224720|103224775|103224906|103225088|103225238|103225393|103225481|103225612|103226107|103226312|103226396|103226686|103226910|103227078|103227500|103227581|103227652|103227740|103227755|103227910|103227943|103228105|103228169|103228356|103229280|103229675|103230320|103230697|103230778|103230841|103231166|103231281|103231282|103231964|103232212|103232542|103232794|103232878|103232921|103233114|103233471|103233688|103233784|103233890|103234053|103234175|103234265|103234373|103234908|103235071|103235175|103235335|103235497|103235556|103235689|103235692|103235715|103235748|103235781|103235857|103235899|103236856|103236900|103237292|103237510|103237554|103237763|103237767|103238050|103238060|103238173|103238181|103238350|103238751|103239574|103239864|103240009|103240093|103240106|103240123|103240148|103240316|103240343|103240599|103240685|103240897|103241106|103241488|103241499|103241512|103241545|103241564|103241573|103241579|103241607|103241616|103241627|103241637|103241784|103242188|103242251|103242300|103242376|103242469|103242914|103243148|103243188|103243627|103244043|103244184|103244284|103244336|103244842|103244854|103244877|103244983|103245065|103245318|103245465|103245517|103245564|103245600|103245821|103246862|103246894|103247271|103247294|103247439|103247616|103247734|103247988|103248266|103248360|103248957|103248980|103249003|103249115|103249137|103249306|103249990|103250040|103250062|103250068|103250337|103250362|103250582|103250605|103250658|103250803|103250959|103251679|103251799|103252419|103252427|103252508|103252877|103252903|103253096|103253261|103253491|103254191|103254254|103254526|103254833|103254993|103255257|103255258|103255460|103255514|103255588|103255724|103255846|103255895|103256239|103256438|103256510|103256585|103257025|103257414|103257527|103257550|103257884|103257993|103258118|103258138|103258602|103258758|103258901|103258907|103259219|103259280|103259311|103259474|103259583|103259826|103259856|103260070|103260137|103260243|103260440|103260660|103260911|103261008|103261222|103261452|103262048|103262836|103263375|103263607|103263649|103263776|103264488|103264620|103264812|103264927|103265273|103265378|103266027|103266319|103266437|103266539|103266593|103266610|103266653|103266824|103266899|103267082|103267103|103267413|103267450|103267492|103267620|103267714|103267861|103268014|103268021|103268291|103268452|103269499|103269662|103269711|103271212|103271420|103271443|103271571|103271734|103271913|103271997|103272062|103272138|103272369|103272403|103272610|103272717|103273186|103273601|103273650|103273904|103274041|103274172|103274177|103274364|103274495|103274646|103275460|103275479|103275697|103275884|103276037|103276085|103276442|103276514|103276735|103276933|103277238|103277310|103277459|103277467|103277548|103277645|103277751|103278222|103278341|103278806|103279132|103279820|103279849|103279950|103280505|103280620|103280636|103280853|103281882|103282173|103282209|103282386|103282499|103282519|103282650|103283478|103283744|103283975|103284100|103284741|103284927|103285099|103285681|103285932|103286284|103288110|103288111|103288166|103288593|103288835|103288972|103289206|103289240|103289379|103289646|103290029|103290097|103290307|103290984|103291064|103291232|103291361|103291571|103291921|103292036|103292372|103292415|103292518|103292786|103292787|103292815|103292864|103292896|103292969|103292984|103292986|103293005|103293038|103293043|103293068|103293682|103293858|103294369|103294373|103294447|
null
Toxicity
null
Curation Efforts|Research and Development
null
0
null
null
9606|2697049
25
2697049
5616
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409599
Confirmatory
Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells after 48 hours by high content imaging
Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells after 48 hours by high content imaging
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303806
20200619
20220830
2049|2880|3823|3926|3957|6084|11103|22324|51166|71821|72331|92727|104827|108144|121926|148195|151193|166558|214347|285033|406563|441362|444025|467825|468595|656641|680502|1712095|2723601|2724387|3038494|4239764|4581100|5282407|5284360|5311180|5351307|5702159|6413301|6918543|9556529|9852519|9864510|9887537|9889366|9910986|10047612|10182969|10223146|11167602|11282283|11513676|11570805|11681588|11978813|12761153|22049997|24775005|25151352|46926973|49806644|53469448|58298316|66576990|121304016|135413553
103197668|103197669|103197958|103198077|103209066|103227500|103241564|103241637|103264812|103266319|103269662|103275479|103289379|103304009|103306071|103307406|103310486|103315998|103401596|103464558|103475263|103506281|103535612|103582308|103669325|103672873|103678990|103683969|103689473|103691394|103744991|103770468|103770819|103770848|104247904|123093463|124956564|136923685|136937804|160681960|160682508|160682669|160687891|160692274|160692474|160703517|160703568|160708511|160708744|163314148|163315720|163333106|164141656|164147217|174505180|242179345|242361486|242584970|242591399|312365754|318375450|336907714|374355250|381838043|405270178|405270412|405270614
null
Toxicity
null
Curation Efforts|Research and Development
null
0
null
null
9606|2697049
25
2697049
67
46
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409601
Other
Cytotoxicity index (CI): selectivity for inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells versus toxicity against Caco-2 cells (CC50/IC50)
Cytotoxicity index (CI): selectivity for inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells versus toxicity against Caco-2 cells (CC50/IC50)
Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303808
20200619
20200619
2049|2880|3823|3926|3957|6084|11103|22324|51166|71821|72331|92727|104827|108144|121926|148195|151193|166558|214347|285033|406563|441362|444025|467825|468595|656641|680502|1712095|2723601|2724387|3038494|4239764|4581100|5282407|5284360|5311180|5351307|5702159|6413301|6918543|9556529|9852519|9864510|9887537|9889366|9910986|10047612|10182969|10223146|11167602|11282283|11513676|11570805|11681588|11978813|12761153|22049997|24775005|25151352|46926973|49806644|53469448|58298316|66576990|121304016|135413553
103197668|103197669|103197958|103198077|103209066|103227500|103241564|103241637|103264812|103266319|103269662|103275479|103289379|103304009|103306071|103307406|103310486|103315998|103401596|103464558|103475263|103506281|103535612|103582308|103669325|103672873|103678990|103683969|103689473|103691394|103744991|103770468|103770819|103770848|104247904|123093463|124956564|136923685|136937804|160681960|160682508|160682669|160687891|160692274|160692474|160703517|160703568|160708511|160708744|163314148|163315720|163333106|164141656|164147217|174505180|242179345|242361486|242584970|242591399|312365754|318375450|336907714|374355250|381838043|405270178|405270412|405270614
null
Toxicity
null
Curation Efforts|Research and Development
null
0
null
null
9606
null
null
67
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409602
Other
Inhibition of SARS-CoV-2 pseudoparticle entry in Huh-7 cells, assessed by luciferase assay after 72 hrs
Inhibition of SARS-CoV-2 pseudoparticle entry in Huh-7 cells, assessed by luciferase assay after 72 hrs
Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303816
20200619
20200619
2157|2165|2520|2719|2800|131411|3005573
103169732|103188875|103190631|103628891|104234145|104240781|242568127
null
null
null
Curation Efforts|Research and Development
null
0
null
null
9606|2697049
314
2697049
7
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409605
Other
Antiviral activity against SARS-CoV-2 (USA-WA1/2020 strain) measured by imaging in HRCE cells at MOI 0.4 after 96 hrs (reported as hit score from 0-1 for on-disease vs off-disease activity: scores >0.6 considered hits)
Antiviral activity against SARS-CoV-2 (USA-WA1/2020 strain) measured by imaging in HRCE cells at MOI 0.4 after 96 hrs (reported as hit score from 0-1 for on-disease vs off-disease activity: scores >0.6 considered hits)
Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303810
20200619
20220318
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103163765|103163813|103163814|103163840|103163868|103163870|103163873|103163904|103163909|103164209|103164240|103164270|103164349|103164453|103164508|103164546|103164548|103164549|103164619|103164678|103164700|103164710|103164726|103164734|103164735|103164758|103164806|103164821|103164854|103164873|103164874|103164936|103164951|103165163|103165167|103165247|103165320|103165376|103165561|103165562|103165594|103165728|103165765|103165766|103165858|103166018|103166066|103166129|103166445|103166463|103166621|103166970|103167027|103167043|103167143|103167216|103167358|103167682|103167833|103167959|103167993|103168044|103168084|103168211|103168313|103168363|103168516|103168744|103168841|103168962|103169192|103169255|103169414|103169477|103169732|103169851|103169867|103169903|103169913|103170049|103170100|103170825|103170845|103171247|103171284|103171472|103171565|103171578|103171590|103171825|103171942|103172204|103172254|103172284|103172304|103172342|103172458|103172582|103173037|103173154|103173303|103173431|103173542|103173691|103173925|103173995|103174146|103174500|103174599|103174787|103175236|103175300|103175312|103175665|103175813|103176122|103176270|103176321|103176474|103176475|103176655|103176817|103177090|103177124|103177459|103177479|103177753|103178054|103178134|103178476|103178524|103178831|103178852|103178920|103178942|103178944|103178971|103178977|103179008|103179013|103179080|103179087|103179088|103179093|103179197|103179217|103179319|103179606|103179607|103179760|103180883|103181002|103181310|103181504|103181541|103181784|103181919|103181943|103182297|103182298|103182460|103182482|103182595|103182957|103182993|103183095|103183110|103183576|103183749|103183767|103183978|103184407|103184855|103184938|103185057|103185079|103185398|103185469|103185681|103186411|103186666|103186843|103186893|103187076|103188044|103188114|103188158|103188188|103188207|103188337|103188450|103188531|103188732|103188807|103188808|103188847|103188875|103188912|103188932|103188954|103188976|103188977|103189006|103189029|103189031|103189045|103189070|103189137|103189185|103189187|103189214|103189246|103189247|103189275|103189283|103189534|103189728|103189735|103189939|103190080|103190631|103190907|103191069|103191130|103191369|103191605|103192563|103192605|103192942|103193099|103193143|103193220|103193678|103193744|103193975|103194001|103194022|103194111|103194285|103194366|103194429|103194521|103194524|103194628|103194634|103194640|103194712|103194715|103194925|103195118|103195284|103195621|103195815|103195949|103196240|103196311|103197332|103197484|103197648|103197669|103198031|103198077|103198460|103198971|103199382|103199552|103199637|103200142|103200163|103200240|103200464|103201243|103202719|103202876|103202903|103202919|103203421|103204181|103204244|103204895|103204896|103205141|103206639|103207024|103207031|103208531|103208535|103208670|103209027|103209599|103210094|103210437|103210597|103210646|103210741|103210760|103211174|103211461|103211583|103211988|103212333|103212991|103213015|103213021|103213022|103213079|103213125|103213560|103214033|103214323|103215362|103215608|103215683|103215824|103215917|103215995|103216235|103216428|103216609|103216741|103216922|103216965|103217374|103218455|103219083|103219094|103219164|103219212|103219259|103219336|103219988|103220117|103220466|103220490|103220500|103220716|103220856|103220917|103220983|103221326|103221475|103221477|103221733|103222228|103222496|103222497|103222736|103223807|103223867|103223905|103223943|103223986|103223987|103224092|103224166|103224449|103224650|103224683|103224720|103225379|103225393|103226686|103227310|103227500|103227740|103228356|103228872|103229487|103230651|103231281|103231964|103232332|103232542|103233114|103233337|103234053|103234269|103234555|103234592|103234890|103234893|103235071|103235190|103235689|103235960|103236413|103236856|103237480|103237554|103237600|103238871|103240106|103240245|103240599|103240795|103241545|103241607|103241616|103241620|103242251|103242469|103242914|103243148|103244284|103244854|103244983|103245064|103245522|103245538|103245600|103246343|103246862|103247685|103248360|103248957|103249574|103250068|103250293|103250329|103250420|103250959|103252336|103252419|103252877|103255258|103255467|103255514|103255588|103255724|103256288|103256438|103256609|103257025|103257550|103258138|103260692|103261258|103262048|103262836|103266319|103266539|103266593|103266935|103267492|103267651|103268014|103268452|103269361|103269645|103271443|103271913|103271997|103272062|103272138|103272403|103272786|103273527|103274041|103274161|103274364|103274495|103276514|103276854|103276928|103276933|103277098|103277238|103277564|103278609|103279820|103279849|103280505|103280853|103282386|103283744|103284100|103284327|103286209|103287107|103288373|103289646|103291361|103291875|103292372|103292404|103292500|103292587|103292787|103292815|103292839|103292864|103292969|103292986|103293005|103293043|103293356|103293612|103293682|103293849|103293859|103298437|103299005|103301092|103301246|103301275|103301299|103301322|103301334|103302350|103303527|103303645|103303660|103303661|103303757|103303791|103303845|103303925|103304009|103304083|103304259|103304486|103305076|103305708|103305836|103306370|103307060|103307946|103307981|103308470|103310147|103313826|103314999|103316990|103317201|103318016|103321027|103321251|103321496|103323138|103326446|103326666|103326781|103329495|103330405|103330746|103331451|103331481|103333717|103333818|103337287|103338073|103338210|103338617|103338831|103339306|103339406|103340697|103340993|103341569|103341576|103341726|103341874|103342240|103343183|103345889|103346351|103346479|103348690|103353725|103354418|103358164|103358260|103358344|103358404|103358664|103358717|103358745|103358748|103358754|103358973|103359097|103359404|103359590|103363320|103363597|103367925|103370203|103370406|103370789|103371622|103372397|103372452|103374556|103375036|103375662|103375875|103376533|103376561|103378026|103378057|103378362|103378408|103378648|103380806|103381660|103383455|103383937|103388340|103388494|103388855|103389223|103389584|103390862|103391481|103391666|103393180|103393615|103394824|103395114|103395493|103396287|103396317|103396795|103397843|103397964|103397983|103400058|103400617|103400985|103401015|103401016|103401109|103401140|103401161|103401163|103401177|103401195|103401394|103401513|103401537|103401549|103401596|103402505|103403788|103404067|103404110|103405309|103405507|103406649|103407870|103408641|103409496|103409544|103412059|103412193|103412696|103415182|103416150|103417111|103418150|103420820|103425313|103426282|103426366|103431211|103433469|103435149|103436426|103436517|103437140|103439143|103440109|103441767|103441936|103443179|103443357|103444835|103448745|103448800|103450658|103450839|103455044|103456563|103457055|103457741|103458417|103459194|103459354|103459355|103459707|103460113|103461613|103462237|103463298|103463336|103463555|103469373|103469393|103469795|103474747|103475263|103477782|103478231|103479736|103481427|103482101|103482309|103482960|103484622|103487489|103489280|103489960|103490242|103490783|103493338|103493432|103493687|103498411|103499982|103500429|103500851|103500897|103501621|103502876|103503415|103503926|103503975|103504084|103504405|103504457|103504490|103504725|103506442|103507426|103507642|103508547|103510607|103510704|103511405|103511436|103511444|103511532|103512718|103512839|103512855|103512882|103512884|103512885|103512891|103513368|103516453|103516894|103516975|103518989|103519121|103520217|103523408|103523526|103524636|103524762|103524891|103525173|103525989|103526952|103527157|103527296|103529091|103531615|103532317|103532358|103532381|103533130|103533730|103535612|103535957|103536526|103537350|103537416|103537922|103538380|103540543|103542516|103542924|103543149|103543150|103543151|103543954|103544258|103544522|103545120|103545241|103546496|103548420|103549060|103550738|103554261|103554312|103554336|103554703|103554720|103555930|103555932|103555938|103555944|103555953|103555966|103555967|103555994|103555996|103555999|103556242|103556348|103556884|103556901|103556931|103556970|103556997|103557047|103557049|103557064|103557069|103557519|103558372|103558380|103558387|103558413|103558416|103558436|103558443|103558466|103558519|103558689|103558698|103558705|103558713|103558877|103559525|103559601|103562109|103563347|103563390|103563888|103565844|103565846|103565890|103566300|103566330|103566599|103566630|103567071|103567316|103567551|103567590|103567639|103567682|103568158|103568173|103570000|103570494|103572083|103572184|103573061|103574063|103575487|103578280|103578601|103578669|103579214|103579460|103579775|103579966|103582154|103582308|103582828|103585166|103585278|103587541|103587862|103587944|103588875|103588959|103589681|103589685|103589705|103589714|103589734|103589735|103589738|103589743|103589818|103589878|103589880|103589983|103589984|103589987|103590063|103590218|103590286|103590387|103590392|103590648|103590705|103593440|103594731|103594774|103595115|103595657|103596069|103596121|103598785|103599700|103601520|103602234|103602769|103604037|103604564|103605014|103605056|103605183|103606785|103615376|103615727|103619997|103620148|103620962|103621127|103621259|103622336|103623548|103624065|103624146|103628891|103629338|103630412|103630414|103630897|103631353|103632654|103632713|103632970|103633149|103639257|103645538|103646320|103647247|103647453|103647626|103649168|103650265|103650787|103652178|103652542|103654502|103654782|103660112|103677620|103678811|103679753|103680984|103684353|103684622|103684640|103687554|103687943|103689592|103689672|103690422|103691002|103692894|103693192|103696081|103699058|103699331|103700141|103704123|103707445|103707689|103707694|103707723|103707732|103709388|103709393|103711694|103716863|103717446|103722863|103723003|103724094|103724173|103724215|103728028|103734272|103737203|103737291|103737294|103737810|103737875|103738069|103742680|103743807|
null
null
null
Curation Efforts|Research and Development
null
0
null
null
9606|2697049
129229
2697049
1629
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409606
Other
Antiviral activity against SARS-CoV-2 (USA-WA1/2020 strain) measured by imaging in Vero cells at MOI 0.08 after 48 hrs (reported as hit score from 0-1 for on-disease vs off-disease activity: scores >0.6 considered hits)
Antiviral activity against SARS-CoV-2 (USA-WA1/2020 strain) measured by imaging in Vero cells at MOI 0.08 after 48 hrs (reported as hit score from 0-1 for on-disease vs off-disease activity: scores >0.6 considered hits)
Target ChEMBL ID: CHEMBL4303835_||_ChEMBL Target Name: SARS-CoV-2_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303811
20200619
20210302
2536|2719|3559|3715|4217|10281|12947|37542|57469|65663|92727|131411|176077|213039|392622|449381|492405|637568|3034034|5281718|5362440|6398764|6975516|9882882|11625818|23680530|25151504|25242512|44468216|46216796|121304016|135398748
103163840|103167216|103169732|103179607|103198077|103244854|103255258|103329495|103383455|103396795|103401549|103512718|103550738|103554703|103567639|103619997|103660112|103724215|103771064|104234161|104234207|104240781|104248688|124966023|160667005|160678787|160692925|160697744|163315619|194161762|318373795|381838043
null
null
null
Curation Efforts|Research and Development
null
0
null
null
60711|2697049
50
2697049
32
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409593
Other
Reduction of viral titer in SARS-CoV (MA15) infected mouse lung, assessed by plaque assay after 4 days
Reduction of viral titer in SARS-CoV (MA15) infected mouse lung, assessed by plaque assay after 4 days
Target ChEMBL ID: CHEMBL4303836_||_ChEMBL Target Name: SARS-CoV_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303834
20200619
20200619
6240|83818
103415244|103676439
null
null
null
Curation Efforts|Research and Development
null
0
null
null
10090|694009
null
694009
2
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409609
Other
Cytotoxicity of compound against Vero E6 cells by MTT assay.
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL4303840_||_ChEMBL Target Name: Vero C1008_||_ChEMBL Target Type: CELL-LINE - Target is a specific cell-line_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303086
20200619
20210802
2536|2805|3121|3559|3652|3715|3957|4091|4413|4829|16362|26987|30323|37542|41684|44093|53232|53389|446727|447043|676352|5280343|5284616|5360696|5362119|5478883|6911989|6918328|9817231|9829523|10113978|10474335|11955716|16195554|16726095|24748573|25126798|44247568|45375953|46907787|49830258|57389999|71549093|73051434|86271238|118598754|121427831|122201421|126961335|129138801|132010322|135398745|135539077|135564749|146047983|146047984|146047985
103163840|103164548|103167027|103167216|103170416|103172458|103173857|103175236|103177883|103181943|103195217|103202903|103234890|103237360|103266319|103378026|103477782|103479736|103503415|103508547|103511073|103555944|103556527|103562286|103566848|103581295|103605085|103619997|103623548|103724215|103734272|104241012|104246358|123097007|131281803|134449640|134461021|136942413|163334751|174496643|242402456|312467947|336874558|336889861|336891650|381851019|381854209|381877252|404668490|404679228|404718853|405270161|405270162|405270164|405270165|405270170|405270590
null
Toxicity
null
Curation Efforts|Research and Development
32353859
0
null
null
60711
546
null
57
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409610
Confirmatory
Activity of compound against Alpha 2C (ADRA2C) adrenergic receptor by displacement of [3H]-rauwolscine
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL1916_||_ChEMBL Target Name: Alpha-2c adrenergic receptor_||_ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain_||_Relationship Type: D - Direct protein target assigned_||_Confidence: Direct single protein target assigned_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303088
20200619
20220830
2719|3652|26987|9817231|10474335
103169732|103237360|103566848|103605085|381854209
152
null
P18825
Curation Efforts|Research and Development
32353859
0
null
P18825
9606
null
null
5
4
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409611
Other
AUC (cytotoxicity %) of compound against Vero E6 cells by MTT assay.
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL4303840_||_ChEMBL Target Name: Vero C1008_||_ChEMBL Target Type: CELL-LINE - Target is a specific cell-line_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303089
20200619
20210802
2536|2805|3121|3559|3652|3715|3957|4091|4413|4829|16362|26987|30323|37542|41684|44093|53232|53389|446727|447043|676352|5280343|5284616|5360696|5362119|5478883|6911989|6918328|9817231|9829523|10113978|10474335|11955716|16195554|16726095|24748573|25126798|44247568|45375953|46907787|49830258|57389999|71549093|73051434|86271238|118598754|121427831|122201421|126961335|129138801|132010322|135398745|135539077|135564749|146047983|146047984|146047985
103163840|103164548|103167027|103167216|103170416|103172458|103173857|103175236|103177883|103181943|103195217|103202903|103234890|103237360|103266319|103378026|103477782|103479736|103503415|103508547|103511073|103555944|103556527|103562286|103566848|103581295|103605085|103619997|103623548|103724215|103734272|104241012|104246358|123097007|131281803|134449640|134461021|136942413|163334751|174496643|242402456|312467947|336874558|336889861|336891650|381851019|381854209|381877252|404668490|404679228|404718853|405270161|405270162|405270164|405270165|405270170|405270590
null
Toxicity
null
Curation Efforts|Research and Development
32353859
0
null
null
60711
546
null
57
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409612
Confirmatory
Activity of compound against Muscarinic acetylcholine receptor M1 (CHRM1) by displacement of 3H-QNB
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL216_||_ChEMBL Target Name: Muscarinic acetylcholine receptor M1_||_ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain_||_Relationship Type: D - Direct protein target assigned_||_Confidence: Direct single protein target assigned_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303090
20200619
20220830
2719|3652|26987|9817231|10474335
103169732|103237360|103566848|103605085|381854209
1128
null
P11229
Curation Efforts|Research and Development
32353859
0
null
P11229
9606
null
null
5
2
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409615
Confirmatory
Displacement of [3H]-DTG from the Sigma2 receptor
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL4105907_||_ChEMBL Target Name: Sigma intracellular receptor 2_||_ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain_||_Relationship Type: D - Direct protein target assigned_||_Confidence: Direct single protein target assigned_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303093
20200619
20220830
null
null
27346
null
Q5BJF2
Curation Efforts|Research and Development
32353859
0
null
Q5BJF2
9606
null
null
6
6
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409616
Confirmatory
Displacement of [3H]-pentazocin from the Sigma1 receptor
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL287_||_ChEMBL Target Name: Sigma opioid receptor_||_ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain_||_Relationship Type: D - Direct protein target assigned_||_Confidence: Direct single protein target assigned_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303094
20200619
20220830
null
null
10280
null
Q99720
Curation Efforts|Research and Development
32353859
0
null
Q99720
9606
null
null
6
6
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409617
Confirmatory
Activity of compound against Alpha-2A (ADRA2A) adrenergic receptor by displacement of [3H]-rauwolscine
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL1867_||_ChEMBL Target Name: Alpha-2a adrenergic receptor_||_ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain_||_Relationship Type: D - Direct protein target assigned_||_Confidence: Direct single protein target assigned_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303095
20200619
20220830
null
null
150
null
P08913
Curation Efforts|Research and Development
32353859
0
null
P08913
9606
null
null
5
5
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409618
Confirmatory
Activity of compound against Alpha 2B (ADRA2B) adrenergic receptor by displacement of [3H]-rauwolscine
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL1942_||_ChEMBL Target Name: Alpha-2b adrenergic receptor_||_ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain_||_Relationship Type: D - Direct protein target assigned_||_Confidence: Direct single protein target assigned_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303096
20200619
20220830
2719|3652|26987|9817231|10474335
103169732|103237360|103566848|103605085|381854209
151
null
P18089
Curation Efforts|Research and Development
32353859
0
null
P18089
9606
null
null
5
2
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409619
Confirmatory
Activity of compound against Muscarinic acetylcholine receptor M2 (CHRM2) by displacement of 3H-QNB
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL211_||_ChEMBL Target Name: Muscarinic acetylcholine receptor M2_||_ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain_||_Relationship Type: D - Direct protein target assigned_||_Confidence: Direct single protein target assigned_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303774
20200619
20220830
2719|3652|26987|9817231|10474335
103169732|103237360|103566848|103605085|381854209
1129
null
P08172
Curation Efforts|Research and Development
32353859
0
null
P08172
9606
null
null
5
4
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409620
Confirmatory
Activity of compound against Muscarinic acetylcholine receptor M3 (CHRM3) by displacement of 3H-QNB
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL245_||_ChEMBL Target Name: Muscarinic acetylcholine receptor M3_||_ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain_||_Relationship Type: D - Direct protein target assigned_||_Confidence: Direct single protein target assigned_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303775
20200619
20220830
2719|3652|26987|9817231|10474335
103169732|103237360|103566848|103605085|381854209
1131
null
P20309
Curation Efforts|Research and Development
32353859
0
null
P20309
9606
null
null
5
3
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409621
Confirmatory
Activity of compound against Muscarinic acetylcholine receptor M4 (CHRM4) by displacement of 3H-QNB
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL1821_||_ChEMBL Target Name: Muscarinic acetylcholine receptor M4_||_ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain_||_Relationship Type: D - Direct protein target assigned_||_Confidence: Direct single protein target assigned_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303776
20200619
20220830
2719|3652|26987|9817231|10474335
103169732|103237360|103566848|103605085|381854209
1132
null
P08173
Curation Efforts|Research and Development
32353859
0
null
P08173
9606
null
null
5
4
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409622
Confirmatory
Activity of compound against Muscarinic acetylcholine receptor M5 (CHRM5) by displacement of 3H-QNB
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL2035_||_ChEMBL Target Name: Muscarinic acetylcholine receptor M5_||_ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain_||_Relationship Type: D - Direct protein target assigned_||_Confidence: Direct single protein target assigned_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303777
20200619
20220830
2719|3652|26987|9817231|10474335
103169732|103237360|103566848|103605085|381854209
1133
null
P08912
Curation Efforts|Research and Development
32353859
0
null
P08912
9606
null
null
5
2
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409624
Confirmatory
hERG binding assays: Displacement of [3H]-Dofetilide (5 nM final) from hERG membranes obtained from HEK293 cells
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Target ChEMBL ID: CHEMBL240_||_ChEMBL Target Name: HERG_||_ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain_||_Relationship Type: D - Direct protein target assigned_||_Confidence: Direct single protein target assigned_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303779
20200619
20220830
null
null
3757
null
Q12809
Curation Efforts|Research and Development
32353859
0
null
Q12809
9606
45
null
5
5
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409625
Other
Selectivity index for SigmaR1/R2 on-target Kd values vs. hERG ion channel
Title: A SARS-CoV-2 protein interaction map reveals targets for drug repurposing_||_Abstract: The novel coronavirus SARS-CoV-2, the causative agent of COVID-19 respiratory disease, has infected over 2.3 million people, killed over 160,000, and caused worldwide social and economic disruption1,2. There are currently no antiviral drugs with proven clinical efficacy, nor are there vaccines for its prevention, and these efforts are hampered by limited knowledge of the molecular details of SARS-CoV-2 infection. To address this, we cloned, tagged and expressed 26 of the 29 SARS-CoV-2 proteins in human cells and identified the human proteins physically associated with each using affinity-purification mass spectrometry (AP-MS), identifying 332 high-confidence SARS-CoV-2-human protein-protein interactions (PPIs). Among these, we identify 66 druggable human proteins or host factors targeted by 69 compounds (29 FDA-approved drugs, 12 drugs in clinical trials, and 28 preclinical compounds). Screening a subset of these in multiple viral assays identified two sets of pharmacological agents that displayed antiviral activity: inhibitors of mRNA translation and predicted regulators of the Sigma1 and Sigma2 receptors. Further studies of these host factor targeting agents, including their combination with drugs that directly target viral enzymes, could lead to a therapeutic regimen to treat COVID-19.
Journal: Nature_||_Year: 2020_||_DOI: 10.1038/s41586-020-2286-9_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303780
20200619
20200619
2719|3652|9817231|10474335
103169732|103237360|103566848|381854209
null
null
null
Curation Efforts|Research and Development
32353859
0
null
null
null
null
null
4
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409580
Confirmatory
Cell viability measured by CellTiter-Glo assay in Vero cells at MOI 0.05 after 72hr
Cell viability measured by CellTiter-Glo assay in Vero cells at MOI 0.05 after 72hr
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Target ChEMBL ID: CHEMBL391_||_ChEMBL Target Name: Vero_||_ChEMBL Target Type: CELL-LINE - Target is a specific cell-line_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303813
20200619
20220830
237|2165|2536|2719|2800|3191|3598|3955|4046|4066|4477|4746|4756|5452|5475|6536|10206|16779|33630|73078|92727|95168|154257|166548|169870|208898|275182|441207|656630|1069873|2724385|3005573|3033767|3085092|5284373|5284613|6364534|6857793|6918155|16220172|46220502|49803313|49843517|57379345|71496458|121304016|135449332
103165858|103169151|103169457|103169732|103171247|103190631|103198077|103210741|103220983|103224092|103225238|103228169|103230651|103266539|103267575|103274161|103378408|103439840|103450658|103458476|103516894|103536664|103556970|103558584|103579643|103593440|103600902|103618544|103628891|103707689|103724215|103770831|123100235|136926964|160668474|160677304|160682217|160687794|160703482|174520514|174522973|242217462|242568127|242651810|242651822|312367127|381838043|405273715
null
null
null
Curation Efforts|Research and Development
null
0
null
null
60711
50
null
48
6
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409581
Other
Selectivity index for antiviral vs cytotoxic activity in Vero cells (CC50/IC50)
Selectivity index for antiviral vs cytotoxic activity in Vero cells (CC50/IC50)
Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303814
20200619
20200619
237|2165|2536|2719|2800|3191|3598|3955|4046|4066|4477|4746|4756|5452|5475|6536|10206|16779|33630|73078|92727|95168|154257|166548|169870|208898|275182|441207|656630|1069873|2724385|3005573|3033767|3085092|5284373|5284613|6364534|6857793|6918155|16220172|46220502|49803313|49843517|57379345|71496458|121304016|135449332
103165858|103169151|103169457|103169732|103171247|103190631|103198077|103210741|103220983|103224092|103225238|103228169|103230651|103266539|103267575|103274161|103378408|103439840|103450658|103458476|103516894|103536664|103556970|103558584|103579643|103593440|103600902|103618544|103628891|103707689|103724215|103770831|123100235|136926964|160668474|160677304|160682217|160687794|160703482|174520514|174522973|242217462|242568127|242651810|242651822|312367127|381838043|405273715
null
null
null
Curation Efforts|Research and Development
null
0
null
null
null
null
null
48
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409583
Confirmatory
CC50 determination at MOI 0.004 using CellTiter- Glo (CTG) assay, performed 3 days post-infection in Vero E6 cells
CC50 determination at MOI 0.004 using CellTiter- Glo (CTG) assay, performed 3 days post-infection in Vero E6 cells
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Target ChEMBL ID: CHEMBL4303840_||_ChEMBL Target Name: Vero C1008_||_ChEMBL Target Type: CELL-LINE - Target is a specific cell-line_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303824
20200619
20220830
3396|6014|6240|6536|12947|60749|64646|67356|68539|83818|123596|253602|441362|441383|2733525|3005572|3246155|5282398|21127119
103207344|103224650|103385271|103405309|103415244|103458476|103615376|103619406|103660112|103669325|103676439|103770366|103770658|103770693|103770733|123093976|194161805|242169005|374355352
null
null
null
Curation Efforts|Research and Development
null
0
null
null
60711
546
null
19
2
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409584
Other
Selectivity index for antiviral activity vs cytotoxicity (CC50/IC50) in Vero E6 cells at MOI 0.004
Selectivity index for antiviral activity vs cytotoxicity (CC50/IC50) in Vero E6 cells at MOI 0.004
Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303825
20200619
20200619
3396|6014|6240|6536|12947|64646|67356|68539|83818|123596|441362|441383|2733525|3005572|3246155|5282398
103207344|103224650|103405309|103415244|103458476|103619406|103660112|103669325|103676439|103770366|103770658|103770693|103770733|194161805|242169005|374355352
null
Toxicity
null
Curation Efforts|Research and Development
null
0
null
null
null
null
null
16
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409586
Confirmatory
CC50 determination at MOI 0.01 using CellTiter- Glo (CTG) assay, performed 3 days post-infection in Vero E6 cells
CC50 determination at MOI 0.01 using CellTiter- Glo (CTG) assay, performed 3 days post-infection in Vero E6 cells
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Target ChEMBL ID: CHEMBL4303840_||_ChEMBL Target Name: Vero C1008_||_ChEMBL Target Type: CELL-LINE - Target is a specific cell-line_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303827
20200619
20220830
3396|6014|6240|6536|12947|60749|64646|67356|68539|83818|123596|253602|441362|441383|2733525|3005572|3246155|5282398|21127119
103207344|103224650|103385271|103405309|103415244|103458476|103615376|103619406|103660112|103669325|103676439|103770366|103770658|103770693|103770733|123093976|194161805|242169005|374355352
null
null
null
Curation Efforts|Research and Development
null
0
null
null
60711
546
null
19
2
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409587
Other
Selectivity index for antiviral activity vs cytotoxicity (CC50/IC50) in Vero E6 cells at MOI 0.01
Selectivity index for antiviral activity vs cytotoxicity (CC50/IC50) in Vero E6 cells at MOI 0.01
Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303828
20200619
20200619
3396|6014|6240|6536|12947|64646|67356|68539|83818|123596|441362|441383|2733525|3005572|3246155|5282398
103207344|103224650|103405309|103415244|103458476|103619406|103660112|103669325|103676439|103770366|103770658|103770693|103770733|194161805|242169005|374355352
null
Toxicity
null
Curation Efforts|Research and Development
null
0
null
null
null
null
null
16
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409591
Other
Reduction of SARS spike protein-mediated cell fusion using BlaM pseudovirus assay system in BSC1 cells
Reduction of SARS spike protein-mediated cell fusion using BlaM pseudovirus assay system in BSC1 cells
Target ChEMBL ID: CHEMBL4303836_||_ChEMBL Target Name: SARS-CoV_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303832
20200619
20200619
6240|83818
103415244|103676439
null
null
null
Curation Efforts|Research and Development
null
0
null
null
9534|694009
579
694009
2
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409592
Other
Reduction of weight loss in SARS-CoV (MA15) infected mice after 4 days
Reduction of weight loss in SARS-CoV (MA15) infected mice after 4 days
Target ChEMBL ID: CHEMBL4303836_||_ChEMBL Target Name: SARS-CoV_||_ChEMBL Target Type: ORGANISM - Target is a complete organism_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303833
20200619
20200619
6240|83818
103415244|103676439
null
null
null
Curation Efforts|Research and Development
null
0
null
null
10090|694009
null
694009
2
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409596
Confirmatory
Cytotoxicity (CC50) determination in Vero E6 cells measured by fluorescence (OD590nm)
Cytotoxicity (CC50) determination in Vero E6 cells measured by fluorescence (OD590nm)
Target ChEMBL ID: CHEMBL4303840_||_ChEMBL Target Name: Vero C1008_||_ChEMBL Target Type: CELL-LINE - Target is a specific cell-line_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303821
20200619
20200619
4594|12947|17134|71172|71587|131411|447043|5280723|5309446|16219921|54726191
103171219|103175236|103557049|103567590|103660112|103770728|104240781|123093754|160693271|242240797|242323040
null
Toxicity
null
Curation Efforts|Research and Development
null
0
null
null
60711
546
null
11
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409597
Other
Selectivity index for antiviral vs cytotoxic effect in Vero E6 cells (CC50/EC50)
Selectivity index for antiviral vs cytotoxic effect in Vero E6 cells (CC50/EC50)
Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303822
20200619
20200619
4594|12947|17134|71172|71587|131411|447043|5280723|5309446|16219921|54726191
103171219|103175236|103557049|103567590|103660112|103770728|104240781|123093754|160693271|242240797|242323040
null
null
null
Curation Efforts|Research and Development
null
0
null
null
null
null
null
11
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409600
Confirmatory
Toxicity against Caco-2 cells determined at 48 hours by intracellular ATP concentration using the CellTiter-Glo Luminescent Cell Viability Assay
Toxicity against Caco-2 cells determined at 48 hours by intracellular ATP concentration using the CellTiter-Glo Luminescent Cell Viability Assay
Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation._||_Target ChEMBL ID: CHEMBL614058_||_ChEMBL Target Name: Caco-2_||_ChEMBL Target Type: CELL-LINE - Target is a specific cell-line_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303807
20200619
20220830
2049|2880|3823|3926|3957|6084|11103|22324|51166|71821|72331|92727|104827|108144|121926|148195|151193|166558|214347|285033|406563|441362|444025|467825|468595|656641|680502|1712095|2723601|2724387|3038494|4239764|4581100|5282407|5284360|5311180|5351307|5702159|6413301|6918543|9556529|9852519|9864510|9887537|9889366|9910986|10047612|10182969|10223146|11167602|11282283|11513676|11570805|11681588|11978813|12761153|22049997|24775005|25151352|46926973|49806644|53469448|58298316|66576990|121304016|135413553
103197668|103197669|103197958|103198077|103209066|103227500|103241564|103241637|103264812|103266319|103269662|103275479|103289379|103304009|103306071|103307406|103310486|103315998|103401596|103464558|103475263|103506281|103535612|103582308|103669325|103672873|103678990|103683969|103689473|103691394|103744991|103770468|103770819|103770848|104247904|123093463|124956564|136923685|136937804|160681960|160682508|160682669|160687891|160692274|160692474|160703517|160703568|160708511|160708744|163314148|163315720|163333106|164141656|164147217|174505180|242179345|242361486|242584970|242591399|312365754|318375450|336907714|374355250|381838043|405270178|405270412|405270614
null
Toxicity
null
Curation Efforts|Research and Development
null
0
null
null
9606
25
null
67
28
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1409604
Other
Assessment of cytotoxicity in Huh-7 cells, assessed as % inhibition of cell viability by Celltiter-Glo assay after 48 hrs
Assessment of cytotoxicity in Huh-7 cells, assessed as % inhibition of cell viability by Celltiter-Glo assay after 48 hrs
Target ChEMBL ID: CHEMBL614039_||_ChEMBL Target Name: Huh-7_||_ChEMBL Target Type: CELL-LINE - Target is a specific cell-line_||_Relationship Type: N - Non-molecular target assigned_||_Confidence: Target assigned is non-molecular_||_Data Source: SARS-CoV-2 Screening Data 2020-21
43
ChEMBL
CHEMBL4303818
20200619
20200619
2157|2165|2520|2719|2800|131411|3005573
103169732|103188875|103190631|103628891|104234145|104240781|242568127
null
Toxicity
null
Curation Efforts|Research and Development
null
0
null
null
9606
314
null
7
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from ChEMBL
1706
Screening
QFRET-based primary biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro)
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC)_||_Center Affiliation: The Scripps Research Institute (TSRI)_||_Assay Provider: Valerie Tokars and Andrew Mesecar, University of Illinois at Chicago (UIC)_||_Network: Molecular Libraries Probe Production Centers Network (MLPCN)_||_Grant Proposal Number: 1-R03-MH084162-01A1_||_Grant Proposal PI: Valerie Tokars and Andrew Mesecar, UIC_||_External Assay ID: 3CLPRO_INH_QFRET_1536_%INH_||_Name: QFRET-based primary biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro)_||_Description:_||_Coronaviruses are enveloped, large plus-strand RNA viruses that cause the common cold and other disorders such as lower respiratory tract infections and diarrhea (1). In 2003, the novel SARS coronavirus (SARS-CoV) was identified (2, 3) as the etiological agent of the global epidemic of severe acute respiratory syndrome (SARS), an atypical pneumonia that led to progressive respiratory failure in 8000 individuals and 800 deaths by July of that year (4). The SARS-CoV genome encodes a polypeptide that is proteolytically processed by two main proteases, one of which is the 3C-like protease (3CLpro). This chemotrypsin-like cysteine protease is essential for proteolytic processing of the coronavirus polyprotein and thus viral gene expression (5). The protein exists as a dimer/monomer mixture in solution and the dimer was confirmed to be the active species for the enzyme reaction (6). The current absence of a vaccine to prevent SARS infection, the possibility of future SARS epidemics, the recent cloning and expression of recombinant SARS 3CLpro (7), along with studies showing that 3CLpro is essential for viral life cycle, support a role for 3CL-pro as an important pathogenic component of SARS-CoV. The identification of specific inhibitors of 3CLpro will add insights into the biology of SARS-CoV infection of avian and mammalian cells, and serve as valuable tools for inhibiting SARS-CoV replication._||_References:_||_1. Myint, S.H., Human coronavirus infections, in The Coronaviridae, S.G. Siddell, Editor. 1995, Plenum Press. p. 389-401._||_2. Ksiazek, T.G., Erdman, D., Goldsmith, C.S., Zaki, S.R., Peret, T., Emery, S., Tong, S., Urbani, C., Comer, J.A., Lim, W., Rollin, P.E., Dowell, S.F., Ling, A.E., Humphrey, C.D., Shieh, W.J., Guarner, J., Paddock, C.D., Rota, P., Fields, B., DeRisi, J., Yang, J.Y., Cox, N., Hughes, J.M., LeDuc, J.W., Bellini, W.J., and Anderson, L.J., A novel coronavirus associated with severe acute respiratory syndrome. N Engl J Med, 2003. 348(20): p. 1953-66._||_3. Drosten, C., Gunther, S., Preiser, W., van der Werf, S., Brodt, H.R., Becker, S., Rabenau, H., Panning, M., Kolesnikova, L., Fouchier, R.A., Berger, A., Burguiere, A.M., Cinatl, J., Eickmann, M., Escriou, N., Grywna, K., Kramme, S., Manuguerra, J.C., Muller, S., Rickerts, V., Sturmer, M., Vieth, S., Klenk, H.D., Osterhaus, A.D., Schmitz, H., and Doerr, H.W., Identification of a novel coronavirus in patients with severe acute respiratory syndrome. N Engl J Med, 2003. 348(20): p. 1967-76._||_4. Ziebuhr, J., Molecular biology of severe acute respiratory syndrome coronavirus. Curr Opin Microbiol, 2004. 7(4): p. 412-9._||_5. Yang, H., Bartlam, M., and Rao, Z., Drug design targeting the main protease, the Achilles' heel of coronaviruses. Curr Pharm Des, 2006. 12(35): p. 4573-90._||_6. Lai, L., Han, X., Chen, H., Wei, P., Huang, C., Liu, S., Fan, K., Zhou, L., Liu, Z., Pei, J., and Liu, Y., Quaternary structure, substrate selectivity and inhibitor design for SARS 3C-like proteinase. Curr Pharm Des, 2006. 12(35): p. 4555-64._||_7. Fan, K., Wei, P., Feng, Q., Chen, S., Huang, C., Ma, L., Lai, B., Pei, J., Liu, Y., Chen, J., and Lai, L., Biosynthesis, purification, and substrate specificity of severe acute respiratory syndrome coronavirus 3C-like proteinase. J Biol Chem, 2004. 279(3): p. 1637-42._||_Keywords:_||_3CLpro, 3C-like protease, protease, cysteine protease, coronavirus, virus, SARS, SARS-CoV, primary screen, peptide cleavage, HTS, high throughput screen, 1536, inhibitor, QFRET, quenching fluorescence resonance energy transfer, Scripps, Scripps Florida, The Scripps Research Institute Molecular Screening Center, SRIMSC, Molecular Libraries Probe Production Centers Network, MLPCN.
Due to the increasing size of the MLPCN compound library, this assay may have been run as two or more separate campaigns, each campaign testing a unique set of compounds. In this case the results of each separate campaign were assigned 'Active/Inactive' status based upon that campaign's specific compound activity cutoff value. All data reported were normalized on a per-plate basis. Possible artifacts of this assay can include, but are not limited to: dust or lint located in or on wells of the microtiter plate, compounds that modulate well fluorescence. All test compound concentrations reported above and below are nominal; the specific test concentration(s) for a particular compound may vary based upon the actual sample provided by the MLSMR.
5
The Scripps Research Institute Molecular Screening Center
3CLPRO_INH_QFRET_1536_%INH
20090501
20100615
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
null
Biochemical
AAZ82016
NIH Initiatives
12690091|12690092|14561748|15358261|17168761|17168763
0
null
AAZ82016
11120
null
null
290893
405
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from BioAssay
1859
Summary
Summary of probe development efforts to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro)
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC)_||_Center Affiliation: The Scripps Research Institute (TSRI)_||_Assay Provider: Valerie Tokars and Andrew Mesecar, University of Illinois at Chicago (UIC)_||_Network: Molecular Libraries Probe Production Centers Network (MLPCN)_||_Grant Proposal Number: 1-R03-MH084162-01A1_||_Grant Proposal PI: Valerie Tokars and Andrew Mesecar, UIC_||_External Assay ID: 3CLPRO_INH_LEADS_SUMMARY_||_Name: Summary of probe development efforts to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro)_||_Description: _||_Coronaviruses are enveloped, large plus-strand RNA viruses that cause the common cold and other disorders such as lower respiratory tract infections and diarrhea (1). In 2003, the novel SARS coronavirus (SARS-CoV) was identified (2, 3) as the etiological agent of the global epidemic of severe acute respiratory syndrome (SARS), an atypical pneumonia that led to progressive respiratory failure in 8000 individuals and 800 deaths by July of that year (4). The SARS-CoV genome encodes a polypeptide that is proteolytically processed by two main proteases, one of which is the 3C-like protease (3CLpro). This chemotrypsin-like cysteine protease is essential for proteolytic processing of the coronavirus polyprotein and thus viral gene expression (5). The protein exists as a dimer/monomer mixture in solution and the dimer was confirmed to be the active species for the enzyme reaction (6). The current absence of a vaccine to prevent SARS infection, the possibility of future SARS epidemics, the recent cloning and expression of recombinant SARS 3CLpro (7), along with studies showing that 3CLpro is essential for viral life cycle, support a role for 3CL-pro as an important pathogenic component of SARS-CoV. The identification of specific inhibitors of 3CLpro will add insights into the biology of SARS-CoV infection of avian and mammalian cells, and serve as valuable tools for inhibiting SARS-CoV replication._||_Summary of Probe Development Effort:_||_Following primary HTS in singlicate to identify 3CLPro inhibitors (AID1706), compounds were identified as possible candidates for probe development. A probe development effort is currently underway at the SRIMSC._||_References:_||_1. Myint, S.H., Human coronavirus infections, in The Coronaviridae, S.G. Siddell, Editor. 1995, Plenum Press. p. 389-401._||_2. Ksiazek, T.G., Erdman, D., Goldsmith, C.S., Zaki, S.R., Peret, T., Emery, S., Tong, S., Urbani, C., Comer, J.A., Lim, W., Rollin, P.E., Dowell, S.F., Ling, A.E., Humphrey, C.D., Shieh, W.J., Guarner, J., Paddock, C.D., Rota, P., Fields, B., DeRisi, J., Yang, J.Y., Cox, N., Hughes, J.M., LeDuc, J.W., Bellini, W.J., and Anderson, L.J., A novel coronavirus associated with severe acute respiratory syndrome. N Engl J Med, 2003. 348(20): p. 1953-66_||_3. Drosten, C., Gunther, S., Preiser, W., van der Werf, S., Brodt, H.R., Becker, S., Rabenau, H., Panning, M., Kolesnikova, L., Fouchier, R.A., Berger, A., Burguiere, A.M., Cinatl, J., Eickmann, M., Escriou, N., Grywna, K., Kramme, S., Manuguerra, J.C., Muller, S., Rickerts, V., Sturmer, M., Vieth, S., Klenk, H.D., Osterhaus, A.D., Schmitz, H., and Doerr, H.W., Identification of a novel coronavirus in patients with severe acute respiratory syndrome. N Engl J Med, 2003. 348(20): p. 1967-76._||_4. Ziebuhr, J., Molecular biology of severe acute respiratory syndrome coronavirus. Curr Opin Microbiol, 2004. 7(4): p. 412-9._||_5. Yang, H., Bartlam, M., and Rao, Z., Drug design targeting the main protease, the Achilles' heel of coronaviruses. Curr Pharm Des, 2006. 12(35): p. 4573-90._||_6. Lai, L., Han, X., Chen, H., Wei, P., Huang, C., Liu, S., Fan, K., Zhou, L., Liu, Z., Pei, J., and Liu, Y., Quaternary structure, substrate selectivity and inhibitor design for SARS 3C-like proteinase. Curr Pharm Des, 2006. 12(35): p. 4555-64._||_7. Fan, K., Wei, P., Feng, Q., Chen, S., Huang, C., Ma, L., Lai, B., Pei, J., Liu, Y., Chen, J., and Lai, L., Biosynthesis, purification, and substrate specificity of severe acute respiratory syndrome coronavirus 3C-like proteinase. J Biol Chem, 2004. 279(3): p. 1637-42._||_Keywords: _||_Summary AID, 3CLpro, 3C-like protease, protease, cysteine protease, coronavirus, virus, SARS, SARS-CoV, primary screen, peptide cleavage, HTS, high throughput screen, 1536, inhibitor, QFRET, quenching fluorescence resonance energy transfer, Scripps, Scripps Florida, The Scripps Research Institute Molecular Screening Center, SRIMSC, Molecular Libraries Probe Production Centers Network, MLPCN.
This probe development project is still underway at the SRIMSC.
5
The Scripps Research Institute Molecular Screening Center
3CLPRO_INH_LEADS_SUMMARY
20090709
20120327
null
null
null
null
AAZ82016
NIH Initiatives
12690091|12690092|14561748|15358261|17168761|17168763
0
null
AAZ82016
11120
null
null
null
null
null
null
COVID-19|COVID19|Coronavirus|Corona-virus|SARS|SARS2|SARS-CoV|SARS-CoV-2|COVID info from BioAssay
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